λ2-iron(2+) ion 3-tert-butylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 149287
• Molecular Formular: C14H18Fe
• Molecular Mass: 242.13772
• Monoisotopic Mass: 242.07578808
• SMILES: CC(C)(C)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(C1=C[CH-]C=C1)(C)C.[Fe+2]
• InChI: InChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q2*-1;+2
• InChIKey: MZRCQWCFZQOVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-tert-butylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-tert-butylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: tert-Butylferrocene; 叔丁基二茂铁

Database IDs

• CAS Number: 1316-98-9
• MDL Number: MFCD00058729
• PubChem SID: 24870551; 162243455
• PubChem CID: 71311403

CALCULATED PROPERTIES

• Acid pKa: 16.053211
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.773996
• LogD (pH = 7.4): 2.773996
• Log P: 3.8752
• Molar Refractivity: 40.3809 cm^3
• Polarizability: 16.079319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.201 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.579(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Fe(C5H5)(C5H4C(CH3)3)

DETAILS

Sigma Aldrich - 469025

Packaging
5 g in glass bottle